3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione

C28H27FN2O3 — CID 110546190

IUPAC3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C28H27FN2O3/c1-3-30(23-8-6-5-7-9-23)26-25(21-12-16-24(17-13-21)34-4-2)27(32)31(28(26)33)19-18-20-10-14-22(29)15-11-20/h5-17H,3-4,18-19H2,1-2H3
InChIKeyIPYPXNOIFQZJQA-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.07
Rot. Bonds9

About 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione (PubChem CID 110546190) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
PubChem CID110546190
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C28H27FN2O3/c1-3-30(23-8-6-5-7-9-23)26-25(21-12-16-24(17-13-21)34-4-2)27(32)31(28(26)33)19-18-20-10-14-22(29)15-11-20/h5-17H,3-4,18-19H2,1-2H3
InChIKeyIPYPXNOIFQZJQA-UHFFFAOYSA-N
XLogP5.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(N-ethylanilino)-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574909
1-[2-(4-chlorophenyl)ethyl]-3-(N-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110558762
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
1-(3-ethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543002
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563850
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543211
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
3-(N-ethylanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551433
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386
1-[2-(4-methoxyphenyl)ethyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110558864

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione (CID 110546190) is 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione is CCOc1ccc(C2=C(N(CC)c3ccccc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is IPYPXNOIFQZJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-3-30(23-8-6-5-7-9-23)26-25(21-12-16-24(17-13-21)34-4-2)27(32)31(28(26)33)19-18-20-10-14-22(29)15-11-20/h5-17H,3-4,18-19H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 458.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(N-ethylanilino)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 110546190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).